Na6Ca8Rh
Alexandria ALEXAlex-ID: agm072684331 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C8_45_spg148
Ca5Rh Na Ca
2024-10-06 19:10:13.596128
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072684331).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
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# CIF generated by HEAS from Alexandria entry agm072684331
data_agm072684331
_cell_length_a 8.66190
_cell_length_b 8.66190
_cell_length_c 8.66190
_cell_angle_alpha 72.73639
_cell_angle_beta 72.73639
_cell_angle_gamma 72.73639
_cell_volume 576.92426
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.82341 0.53287 0.39104 1.00000
Na2 Na 0.53287 0.39104 0.82341 1.00000
Na3 Na 0.39104 0.82341 0.53287 1.00000
Na4 Na 0.17659 0.46713 0.60896 1.00000
Na5 Na 0.46713 0.60896 0.17659 1.00000
Na6 Na 0.60896 0.17659 0.46713 1.00000
Ca1 Ca 0.74526 0.74526 0.74526 1.00000
Ca2 Ca 0.25474 0.25474 0.25474 1.00000
Ca3 Ca 0.11356 0.68132 0.95400 1.00000
Ca4 Ca 0.68132 0.95400 0.11356 1.00000
Ca5 Ca 0.95400 0.11356 0.68132 1.00000
Ca6 Ca 0.88644 0.31868 0.04600 1.00000
Ca7 Ca 0.31868 0.04600 0.88644 1.00000
Ca8 Ca 0.04600 0.88644 0.31868 1.00000
Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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